Calcium 2-hydroxy-4-(methylthio)butanoate

Introduction

CAS No. :	4857-44-7	MDL No. :	MFCD00042725
Formula :	C10H18CaO6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ABRVDWASZFDIEH-UHFFFAOYSA-L
M.W :	338.45	Pubchem ID :	107344
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.46
TPSA :	171.32 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-40.52
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	-2.3
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	-8.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	7.8 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (Ali) :	-3.52
Solubility :	0.102 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.02
Solubility :	326.0 mg/ml ; 0.964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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